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Written for scientists and students in the areas of computational chemistry, computational biology, materials science, and pharmacology, this reference is a guide to the pitfalls and special considerations required to properly perform large-scale calculations of molecular structure and properties. It also provides a rigorous comparison of large-scale results from the most important approximate methods commonly used today. The first to examine in detail the differences between approximate methods and traditional electronic structure calculations, the book includes a CD with sample scripts, data sets, and worked examples.
|Publication date:||22nd June 2019|
|Author:||Antonio Mario (St. Jude Children's Research Hospital, Memphis, Tennessee, USA) Ferreira, Henry Allan (University of Memp Kurtz|
|Publisher:||CRC Press Inc an imprint of Taylor & Francis Inc|
|Categories:||Quantum & theoretical chemistry,|
Antonio Mario Ferreira, Ph.D. is a Staff Scientist within the Department of Structural Biology at St. Jude Children's Hospital in Memphis, Tennessee. Henry A. Kurtz is Professor and Dean of the Department of Chemistry at The University of Memphis, in Tennessee.More About Antonio Mario (St. Jude Children's Research Hospital, Memphis, Tennessee, USA) Ferreira, Henry Allan (University of Memp Kurtz